Importance of accurate spectral simulations for the analysis of terahertz spectra: Citric acid anhydrate and monohydrate

Journal of Physical Chemistry A

Volumn 115, Issue 40, 2011, Pages 11039-11044

  King, Matthew D ^a   Davis, Eric A ^a   Smith, Tiffany M ^a   Korter, Timothy M ^a  

^a SYRACUSE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHYDRATES; CRYSTAL FORMS; CRYSTALLINE SOLIDS; LOW-FREQUENCY VIBRATIONAL MODES; MOLECULAR PACKINGS; MOLECULAR SOLID; MONOHYDRATE PHASIS; SOLID-STATE DENSITY; SPECTRAL FEATURE; SPECTRAL SIMULATIONS; SPECTROSCOPIC INVESTIGATIONS; SPECTROSCOPIC TECHNIQUE; TERAHERTZ; TERAHERTZ SPECTRA; VIBRATIONAL MODES;

CITRIC ACID; DENSITY FUNCTIONAL THEORY; HYDRATES; SPECTROSCOPIC ANALYSIS;

LATTICE VIBRATIONS;

CITRIC ACID; DRUG DERIVATIVE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; TERAHERTZ SPECTROSCOPY; X RAY CRYSTALLOGRAPHY;

CITRIC ACID; CRYSTALLOGRAPHY, X-RAY; MODELS, MOLECULAR; TERAHERTZ SPECTROSCOPY; WATER;

EID: 80053919712     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp204750v     Document Type: Article

References (45)

1. Beard, M. C.; Turner, G. M.; Schmuttenmaer, C. A. J. Phys. Chem. B 2002, 106, 7146
2. Taday, P. F.; Bradley, I. V.; Arnone, D. D.; Pepper, M. J. Pharm. Sci. 2003, 92, 831
3. Zeitler, J. A.; Kogermann, K.; Rantanen, J.; Rades, T.; Taday, P. F.; Pepper, M.; Aaltonen, J.; Strachan, C. J. Int. J. Pharm. 2007, 334, 78
4. Allis, D. G.; Fedor, A. M.; Korter, T. M.; Bjarnason, J. E.; Brown, E. R. Chem. Phys. Lett. 2007, 440, 203
5. Allis, D. G.; Zeitler, J. A.; Taday, P. F.; Korter, T. M. Chem. Phys. Lett. 2008, 463, 84
6. Hakey, P. M.; Allis, D. G.; Hudson, M. R.; Korter, T. M. IEEE Sens. J. 2010, 10, 478
7. Hakey, P. M.; Allis, D. G.; Ouellette, W.; Korter, T. M. J. Phys. Chem. A 2009, 113, 5119
8. King, M. D.; Buchanan, W. D.; Korter, T. M. Anal. Chem. (Washington, DC, U.S.) 2011, 83, 3786
9. King, M. D.; Buchanan, W. D.; Korter, T. M. J. Pharm. Sci. 2011, 100, 1116
10. Clark, S. J.; Jepsen, P. U. Chem. Phys. Lett. 2007, 442, 275
11. Plusquellic, D. F.; Siegrist, K.; Heilweil, E. J.; Esenturk, O. ChemPhysChem 2007, 8, 2412
12. Day, G. M.; Zeitler, J. A.; Jones, W.; Rades, T.; Taday, P. F. J. Phys. Chem. B 2006, 110, 447
13. Siegrist, K.; Bucher, C. R.; Mandelbaum, I.; Hight Walker, A. R.; Balu, R.; Gregurick, S. K.; Plusquellic, D. F. J. Am. Chem. Soc. 2006, 128, 5764
14. Bond, A. D.; Solanko, K. A.; van de Streek, J.; Neumann, M. A. CrystEngComm 2011, 13, 1768
15. King, M. D.; Buchanan, W. D.; Korter, T. M. Phys. Chem. Chem. Phys. 2011, 13, 4250
16. King, M. D.; Korter, T. M. Cryst. Growth Des. 2011, 11, 2006
17. Liu, Y.; Goddard, W. A., III. J. Phys. Chem. Lett. 2010, 1, 2550
18. Glusker, J. P.; Minkin, J. A.; Patterson, A. L. Acta Crystallogr. B 1969, 25, 1066
19. Roelofsen, G.; Kanters, J. A. Cryst. Struct. Commun. 1972, 1, 23
20. Newnham, D. A.; Taday, P. F. Appl. Spectrosc. 2008, 62, 394
21. Ueno, Y.; Ajito, K.; Kukutsu, N.; Tamechika, E. Anal. Sci. 2011, 27, 351
22. Sheldrick, G. M., Ed. SADABS: Program for Empirical Absorption Corrections; University of Gottingen: Gottingen, Germany, 1996.
23. International Tables for Crystallography: Mathematical, Physical and Chemical Tables; Prince, E., Ed.; IUCr: Chester, England, 2006; Vol. C
24. Sheldrick, G. M. SHELXTL-Plus: Program for Refinement of Crystal Structures, version 6.14; Bruker-AXS: Madison, WI, 1996.
25. Sheldrick, G. M. SAINT-Plus, version 6.45; Bruker-AXS: Madison, WI, 1996.
26. Jade 9.0, Materials Data, Inc.: Livermore, CA, 2009.
27. Rice, A.; Jin, Y.; Ma, X. F.; Zhang, X. C.; Bliss, D.; Larkin, J.; Alexander, M. Appl. Phys. Lett. 1994, 64, 1324
28. Wu, Q.; Litz, M.; Zhang, X. C. Appl. Phys. Lett. 1996, 68, 2924
29. Dovesi, R.; Orlando, R.; Civalleri, B.; Roetti, C.; Saunders, V. R.; Zicovich-Wilson, C. M. Z. Kristallogr. 2005, 220, 571
30. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. Crystal09 User's Manual; University of Torino: Torino, Italy, 2009.
31. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
32. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
33. Grimme, S. J. Comput. Chem. 2004, 25, 1463
34. Grimme, S. J. Comput. Chem. 2006, 27, 1787
35. Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. CrystEngComm 2008, 10, 1693
36. King, M. D.; Ouellette, W.; Korter, T. M. J. Phys. Chem. A. 2011, 115, 9467
37. Gilat, G. J. Comput. Phys. 1972, 10, 432
38. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
39. Dovesi, R.; Pisani, C.; Roetti, C.; Saunders, V. R. Phys. Rev. B: Condens. Matter 1983, 28, 5781
40. Pascale, F.; Zicovich-Wilson, C. M.; Gejo, F. L.; Civalleri, B.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 888
41. Dall'Olio, S.; Dovesi, R.; Resta, R. Phys. Rev. B: Condens. Matter 1997, 56, 10105
42. Allen, F. H. Acta Crystallogr. Sect. B: Struct. Sci. 2002, 58, 380
43. King, M. D.; Buchanan, W. D.; Korter, T. M. J. Phys. Chem. A 2010, 114, 9570
44. King, M. D.; Korter, T. M. J. Phys. Chem. A 2010, 114, 7127
45. King, M. D.; Hakey, P. M.; Korter, T. M. J. Phys. Chem. A 2010, 114, 2945